(S)-1-(3-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)piperazin-1-yl)-1,5-dimethyl-1H-pyrazol-4-yl)imidazolidin-2-one

ID: ALA5266832

Chembl Id: CHEMBL5266832

Max Phase: Preclinical

Molecular Formula: C21H28N6O3

Molecular Weight: 412.49

Names and Identifiers

Canonical SMILES:  Cc1c(N2CCNC2=O)c(N2CCN(C[C@H]3COc4ccccc4O3)CC2)nn1C

Standard InChI:  InChI=1S/C21H28N6O3/c1-15-19(27-8-7-22-21(27)28)20(23-24(15)2)26-11-9-25(10-12-26)13-16-14-29-17-5-3-4-6-18(17)30-16/h3-6,16H,7-14H2,1-2H3,(H,22,28)/t16-/m0/s1

Standard InChI Key:  GQALQDZKSIKLQV-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA5266832

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 412.49

Molecular Weight (Monoisotopic): 412.2223

AlogP: 1.22

#Rotatable Bonds: 4

Polar Surface Area: 75.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.79

CX LogP: 1.35

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.81

Np Likeness Score: -1.25

References

1. Wang S, Haikarainen A, Pohjakallio A, Sipilä J, Kaskinoro J, Juhila S, Jalava N, Koskinen M, Vesajoki M, Kumpulainen E, Pystynen J, Koskelainen T, Holm P, Din Belle D..  (2022)  Development of benzodioxine-heteroarylpiperazines as highly potent and selective α2c antagonists.,  77  [PMID:36174834] [10.1016/j.bmcl.2022.129005]

Source

Source(1):

• Scientific Literature